N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

C30H45FN2O — CID 66590143

IUPACN-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(CCCc3cccc(F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H45FN2O/c31-26-15-7-9-22(19-26)10-8-18-33-20-25-16-17-28(27(25)21-33)32-30(34)29(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h7,9,15,19,23-25,27-29H,1-6,8,10-14,16-18,20-21H2,(H,32,34)/t25-,27+,28-/m0/s1
InChIKeyOCWWNLASGZWUSA-ITHJLQSDSA-N
MW468.70 g/mol
LogP6.36
Rot. Bonds8

About N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 66590143) has the molecular formula C30H45FN2O and a molecular weight of 468.70 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID66590143
Molecular FormulaC30H45FN2O
Molecular Weight468.70 g/mol
Exact Mass468.35
IUPAC NameN-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(CCCc3cccc(F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H45FN2O/c31-26-15-7-9-22(19-26)10-8-18-33-20-25-16-17-28(27(25)21-33)32-30(34)29(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h7,9,15,19,23-25,27-29H,1-6,8,10-14,16-18,20-21H2,(H,32,34)/t25-,27+,28-/m0/s1
InChIKeyOCWWNLASGZWUSA-ITHJLQSDSA-N
XLogP6.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 66590143) is N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is O=C(N[C@H]1CC[C@H]2CN(CCCc3cccc(F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is OCWWNLASGZWUSA-ITHJLQSDSA-N. The full InChI is InChI=1S/C30H45FN2O/c31-26-15-7-9-22(19-26)10-8-18-33-20-25-16-17-28(27(25)21-33)32-30(34)29(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h7,9,15,19,23-25,27-29H,1-6,8,10-14,16-18,20-21H2,(H,32,34)/t25-,27+,28-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 468.70 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-[3-(3-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 66590143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).